GENERAL INFO

Title: prod6-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H10NO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -364.201661068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5637 0.7232 -0.8532 1.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9365 -41.9580 -8.5465 0.4697 -0.0465 4.7721

JOB |

Energies

Energy Value Units
SCF Done: -364.201661068 Eh
Zero-point correction 0.153883 Eh
Thermal correction to Energy 0.163697 Eh
Thermal correction to Enthalpy 0.164641 Eh
Thermal correction to Gibbs Free Energy 0.117256 Eh
Sum of electronic and zero-point Energies -364.047778 Eh
Sum of electronic and thermal Energies -364.037964 Eh
Sum of electronic and thermal Enthalpies -364.037020 Eh
Sum of electronic and thermal Free Energies -364.084405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5637 0.7232 -0.8532 1.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9365 -41.9580 -8.5465 0.4697 -0.0465 4.7721

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